3-[2-(3-amino-2-methylpropyl)sulfanylethoxy]benzohydrazide

C13H21N3O2S — CID 66224722

IUPAC3-[2-(3-amino-2-methylpropyl)sulfanylethoxy]benzohydrazide
SMILESCC(CN)CSCCOc1cccc(C(=O)NN)c1
InChIInChI=1S/C13H21N3O2S/c1-10(8-14)9-19-6-5-18-12-4-2-3-11(7-12)13(17)16-15/h2-4,7,10H,5-6,8-9,14-15H2,1H3,(H,16,17)
InChIKeyHIXNNAPHWPQHEY-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.00
Rot. Bonds8

About 3-[2-(3-amino-2-methylpropyl)sulfanylethoxy]benzohydrazide

3-[2-(3-amino-2-methylpropyl)sulfanylethoxy]benzohydrazide (PubChem CID 66224722) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-[2-(3-amino-2-methylpropyl)sulfanylethoxy]benzohydrazide.

Molecular Properties

Compound Name3-[2-(3-amino-2-methylpropyl)sulfanylethoxy]benzohydrazide
PubChem CID66224722
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name3-[2-(3-amino-2-methylpropyl)sulfanylethoxy]benzohydrazide
SMILESCC(CN)CSCCOc1cccc(C(=O)NN)c1
InChIInChI=1S/C13H21N3O2S/c1-10(8-14)9-19-6-5-18-12-4-2-3-11(7-12)13(17)16-15/h2-4,7,10H,5-6,8-9,14-15H2,1H3,(H,16,17)
InChIKeyHIXNNAPHWPQHEY-UHFFFAOYSA-N
XLogP1.00
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-methylbutan-2-ylsulfanyl)ethoxy]benzohydrazide
CID 107760958
2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine
CID 66224960
3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid
CID 66103284
3-pentoxybenzohydrazide
CID 54793157
N-(3-amino-2-methylpropyl)-3-propoxybenzamide;hydrochloride
CID 119997780
3-[2-(4-methylphenoxy)ethoxy]benzohydrazide
CID 63575513
3-heptoxybenzohydrazide
CID 54793165
3-hexoxybenzohydrazide
CID 54793158
3-[2-[ethyl(propan-2-yl)amino]ethoxy]benzohydrazide
CID 63571761
3-[2-[butan-2-yl(ethyl)amino]ethoxy]benzohydrazide
CID 63572520
N-[(2S)-1-aminopropan-2-yl]-3-(3-methoxypropoxy)benzamide
CID 120508145
3-[2-[methyl(pentan-3-yl)amino]ethoxy]benzohydrazide
CID 63571617

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-2-methylpropyl)sulfanylethoxy]benzohydrazide?
The IUPAC name of 3-[2-(3-amino-2-methylpropyl)sulfanylethoxy]benzohydrazide (CID 66224722) is 3-[2-(3-amino-2-methylpropyl)sulfanylethoxy]benzohydrazide.
What is the SMILES notation for 3-[2-(3-amino-2-methylpropyl)sulfanylethoxy]benzohydrazide?
The canonical SMILES for 3-[2-(3-amino-2-methylpropyl)sulfanylethoxy]benzohydrazide is CC(CN)CSCCOc1cccc(C(=O)NN)c1.
What is the InChIKey of 3-[2-(3-amino-2-methylpropyl)sulfanylethoxy]benzohydrazide?
The InChIKey is HIXNNAPHWPQHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-10(8-14)9-19-6-5-18-12-4-2-3-11(7-12)13(17)16-15/h2-4,7,10H,5-6,8-9,14-15H2,1H3,(H,16,17).
What are the key properties of 3-[2-(3-amino-2-methylpropyl)sulfanylethoxy]benzohydrazide?
3-[2-(3-amino-2-methylpropyl)sulfanylethoxy]benzohydrazide has a molecular weight of 283.40 g/mol, XLogP of 1.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-2-methylpropyl)sulfanylethoxy]benzohydrazide is sourced from PubChem (CID 66224722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).